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[ CAS No. 4726-96-9 ] {[proInfo.proName]}

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Chemical Structure| 4726-96-9
Chemical Structure| 4726-96-9
Structure of 4726-96-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4726-96-9 ]

CAS No. :4726-96-9 MDL No. :MFCD00065937
Formula : C10H13NO3 Boiling Point : No data available
Linear Structure Formula :NH2CH(CH2OCH2C6H5)CO2H InChI Key :IDGQXGPQOGUGIX-VIFPVBQESA-N
M.W : 195.22 Pubchem ID :78457
Synonyms :

Calculated chemistry of [ 4726-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.39
TPSA : 72.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -0.96
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : -0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.43
Solubility : 72.1 mg/ml ; 0.369 mol/l
Class : Very soluble
Log S (Ali) : -0.08
Solubility : 163.0 mg/ml ; 0.835 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.89 mg/ml ; 0.00968 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 4726-96-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4726-96-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 4726-96-9 ]

[ 4726-96-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 4726-96-9 ]
  • [ 501-53-1 ]
  • [ 20806-43-3 ]
  • 2
  • [ 4726-96-9 ]
  • [ 31139-36-3 ]
  • [ 20806-43-3 ]
YieldReaction ConditionsOperation in experiment
95% With sodium carbonate; In 1,4-dioxane; water; To a stirred solution of O-benzyl-L-serine (25.0 g, 128 mmole) in water (200 ml) and dioxane (100 ml) was added sodium carbonate (7.46 g, 70 mmole) at room temperature. A solution of dibenzyldicarbonate (36.1 g, 126 mmole) in dioxane (100 ml) was added dropwise and the mixture stirred for 18 hours. Dioxane was evaporated under vacuum and the aqueous residue extracted with diethyl ether. Evaporation of the dried (Na2 SO4) extracts under vacuum gave a white solid which was washed with hexane to yield crude N-benzyloxycarbonyl-O-benzyl-L-serine (39.57 g, 95%).
95% With sodium carbonate; In 1,4-dioxane; water; To a stirred solution of O-benzyl-L-serine (25.0 g, 128 mmole) in water (200 ml) and dioxane (100 ml) was added sodium carbonate (7.46 g, 70 mmole) at room temperature. A solution of dibenzyldicarbonate (36.1 g, 126 mmole) in dioxane (100 ml) was added dropwise and the mixture stirred for 18 hours. Dioxane was evaporated under vacuum and the aqueous residue extracted with diethyl ether. Evaporation of the dried (Na2SO4) extracts under vacuum gave a white solid which was washed with hexane to yield crude N-benzyloxycarbonyl-O-benzyl-L-serine (39.57 g, 95%).
  • 3
  • [ 20806-43-3 ]
  • [ 4726-96-9 ]
  • 4
  • [ 20806-43-3 ]
  • [ 56-45-1 ]
  • [ 4726-96-9 ]
  • 5
  • [ 4726-96-9 ]
  • [ 75315-63-8 ]
  • [ 20806-43-3 ]
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